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Certonardosterol Q1

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 3efc47b7-4e47-46f2-addf-481683b4582d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
IUPAC Name (3S,4R,5S,6S,8S,9R,10S,13R,14R,17R)-3,4,6,8-tetrahydroxy-17-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-one
SMILES (Canonical) CC(CCC(=C)C(C)CO)C1CC(=O)C2C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)O)O)C
SMILES (Isomeric) C[C@H](CCC(=C)[C@H](C)CO)[C@H]1CC(=O)[C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)O)C
InChI InChI=1S/C28H46O6/c1-15(17(3)14-29)6-7-16(2)18-12-20(31)25-26(18,4)11-9-22-27(5)10-8-19(30)24(33)23(27)21(32)13-28(22,25)34/h16-19,21-25,29-30,32-34H,1,6-14H2,2-5H3/t16-,17-,18-,19+,21+,22-,23+,24+,25-,26-,27-,28+/m1/s1
InChI Key MOTJMTZWHGETHI-OJLLBEGPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H46O6
Molecular Weight 478.70 g/mol
Exact Mass 478.32943918 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.84
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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CHEMBL463167
DTXSID701043882
781646-76-2

2D Structure

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2D Structure of Certonardosterol Q1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9694 96.94%
Caco-2 - 0.7027 70.27%
Blood Brain Barrier + 0.7606 76.06%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6690 66.90%
OATP2B1 inhibitior - 0.5701 57.01%
OATP1B1 inhibitior + 0.8853 88.53%
OATP1B3 inhibitior + 0.8944 89.44%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6585 65.85%
BSEP inhibitior + 0.7105 71.05%
P-glycoprotein inhibitior - 0.6203 62.03%
P-glycoprotein substrate + 0.5051 50.51%
CYP3A4 substrate + 0.6865 68.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8283 82.83%
CYP3A4 inhibition - 0.8834 88.34%
CYP2C9 inhibition - 0.8595 85.95%
CYP2C19 inhibition - 0.8754 87.54%
CYP2D6 inhibition - 0.9417 94.17%
CYP1A2 inhibition - 0.9034 90.34%
CYP2C8 inhibition - 0.7387 73.87%
CYP inhibitory promiscuity - 0.9404 94.04%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7324 73.24%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9422 94.22%
Skin irritation + 0.5814 58.14%
Skin corrosion - 0.9525 95.25%
Ames mutagenesis - 0.7278 72.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7342 73.42%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.7273 72.73%
skin sensitisation - 0.8913 89.13%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8432 84.32%
Acute Oral Toxicity (c) III 0.6522 65.22%
Estrogen receptor binding + 0.7184 71.84%
Androgen receptor binding + 0.7094 70.94%
Thyroid receptor binding + 0.5865 58.65%
Glucocorticoid receptor binding + 0.7064 70.64%
Aromatase binding + 0.5833 58.33%
PPAR gamma + 0.5484 54.84%
Honey bee toxicity - 0.7859 78.59%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9841 98.41%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.25% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.11% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.03% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.95% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.07% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 92.57% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.51% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.26% 82.69%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.61% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.02% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.74% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.30% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.51% 90.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.28% 91.24%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 84.73% 87.16%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.24% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.79% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.08% 93.00%
CHEMBL4040 P28482 MAP kinase ERK2 82.93% 83.82%
CHEMBL220 P22303 Acetylcholinesterase 82.81% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.55% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.16% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.00% 93.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.77% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 80.28% 98.03%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 21589760
LOTUS LTS0263173
wikiData Q105169147